59559279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 30 31 31 32 32 32 33 33 33 34 34 34 35 35 35 26 29 27 90 31 34 29 6 7 36 37 8 38 39 10 40 41 13 42 43 11 12 44 45 16 46 47 14 48 49 15 50 51 18 52 53 17 54 55 19 56 57 20 58 59 21 60 61 23 62 63 22 64 65 24 66 67 25 68 69 28 70 71 29 72 73 32 74 75 33 76 77 27 31 78 30 79 30 80 81 82 83 84 85 86 87 88 89 35 91 92 93 94 95 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 26 1 27 31 78 3 1 27 2 26 30 79 3 1 28 22 80 30 81 27 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 13.2583 14.9904 13.2583 12.3923 7.1962 8.0622 6.3301 8.9282 21.0526 5.4641 21.9186 20.1865 9.7942 22.7846 19.3205 4.5981 23.6506 10.6603 18.4545 3.732 24.5167 17.5885 11.5263 2.866 25.3827 14.1244 14.9904 16.7224 12.3923 15.8564 14.1244 2 26.2487 13.2583 12.3923 6.7976 7.5947 8.4607 7.6636 6.7287 5.9316 8.5297 9.3267 20.654 21.4511 5.0656 5.8626 22.3171 21.5201 20.5851 19.788 10.1928 9.3957 22.3861 23.1831 18.922 19.719 4.9966 4.1996 24.0492 23.2521 10.2617 11.0588 18.853 18.056 3.3335 4.1306 24.1181 24.9152 17.1899 17.987 11.9248 11.1278 3.2646 2.4675 25.7812 24.9842 13.5874 15.5273 16.7224 15.8564 14.3364 14.7349 1.69 1.4631 2.31 25.9387 26.7856 26.5587 15.5273 13.4704 13.8689 12.0823 11.8554 12.7023 1.095 2.095 -0.905 -0.405 0.595 1.095 1.095 0.595 0.595 0.595 1.095 1.095 1.095 0.595 0.595 1.095 1.095 0.595 1.095 0.595 0.595 0.595 1.095 1.095 1.095 0.595 1.095 1.095 0.595 0.595 -0.405 0.595 0.595 -1.905 -2.405 0.1201 0.1201 1.57 1.57 1.57 1.57 0.1201 0.1201 0.1201 0.1201 0.1201 0.1201 1.57 1.57 1.57 1.57 1.57 1.57 0.1201 0.1201 0.1201 0.1201 1.57 1.57 1.57 1.57 0.1201 0.1201 1.57 1.57 0.1201 0.1201 0.1201 0.1201 0.1201 0.1201 1.57 1.57 1.57 1.57 1.57 1.57 0.285 1.405 1.715 -0.025 -0.9876 -0.2973 1.1319 0.285 0.0581 0.0581 0.285 1.1319 2.405 -2.4876 -1.7973 -1.8681 -2.715 -2.9419 3 3 26 27 31 2 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 28 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000801141200010002500005C0000B100388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-1-(ethoxymethyl)-2-hydroxy-pentadec-3-enyl] tridecanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 tridecanoic acid [(E)-1-ethoxy-3-hydroxyhexadec-4-en-2-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(<I>E</I>)-1-ethoxy-3-hydroxyhexadec-4-en-2-yl] tridecanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-1-ethoxy-3-hydroxyhexadec-4-en-2-yl] tridecanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-1-ethoxy-3-oxidanyl-hexadec-4-en-2-yl] tridecanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 tridecanoic acid [(E)-1-(ethoxymethyl)-2-hydroxy-pentadec-3-enyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H60O4/c1-4-7-9-11-13-15-17-18-20-22-24-26-29(32)30(28-34-6-3)35-31(33)27-25-23-21-19-16-14-12-10-8-5-2/h24,26,29-30,32H,4-23,25,27-28H2,1-3H3/b26-24+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MSPMXHBQLFVEEE-SHHOIMCASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 11.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.44916039 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H60O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC(=O)OC(COCC)C(C=CCCCCCCCCCCC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC(=O)OC(COCC)C(/C=C/CCCCCCCCCCC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.44916039 35 2 0 2 1 1 0 0 1 -1